| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Sarkisov, Lev
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2024Improving separation of CH4 and N2 by adsorption on zeolite Y Ion–Exchanged with ammonium Cationscitations
- 2023Craftedcitations
- 2022A data-science approach to predict the heat capacity of nanoporous materialscitations
- 2022A data-science approach to predict the heat capacity of nanoporous materialscitations
- 2011Multiscale Modelling of Biomembrane Interactions with Nano-Objects
- 2009Computer simulation of volatile organic compound adsorption in atomistic models of molecularly imprinted polymerscitations
- 2006The role of diffusion in applications of novel nanoporous materials and in novel uses of traditional materials
- 2004Molecular modelling of adsorption in novel nanoporous metal-organic materialscitations
- 2002Lattice model of adsorption in disordered porous materials:citations
Places of action
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article
Molecular modelling of adsorption in novel nanoporous metal-organic materials
Abstract
Grand canonical Monte Carlo and molecular dynamics simulations have been performed for methane, n-alkanes, cyclohexane and benzene in two novel nanoporous metal–organic materials. The first material, bipyridine molecular squares, consists of discrete square molecules with corners formed by rhenium complexes and edges formed by bipyridine links, giving a small cavity within each square. The material is considered in both its crystalline form and an amorphous packing of squares. The second material is IRMOF-1, a periodic, crystalline structure also with metal corners and organic bridging units. Adsorption isotherms and self-diffusion coefficients are reported and provide insight into molecular interactions in these materials.